Home Events Colloquium: “Prediction and Inverse Design of Sustainable Energy Materials”

Colloquium: “Prediction and Inverse Design of Sustainable Energy Materials”

Dr. Ongun Ozcelik
Theoretical and Computational Chemistry
University of California, San Diego
George P. Williams, Jr. Lecture Hall, (Olin 101)
Wednesday, January 22, 2020 at 3:00 PM

There will be a reception in the Olin Lounge at approximately 4 PM following the colloquium. All interested persons are cordially invited to attend.


With the increasing energy demand of the world’s population, problems pertaining to environmental issues of existing energy sources have become a core focus of scientific research. There are two main avenues of solutions to these problems: (i) finding ways of harvesting clean energy and (ii) mitigating the negative environmental impact (such as carbon footprint) of current energy production technologies. Designing sustainable materials with target functionalities and having an in-depth understanding of how materials behave at the nanoscale is critically important for solving both of these challenges. Therefore, it is imperative to accelerate the search for new materials capable of advancing renewable energy technologies.

In light of these requirements, in this talk I will concentrate on layered nano-materials, their heterostructures and bulk counterparts as a means of computationally designing sustainable energy materials. I will first introduce nanoscale dielectric capacitor models to show how quantum size effects dominate at the nanoscale in comparison to classical systems. In these models, energy, charge separation, and the electric potential difference between layers can be calculated from first-principles quantum mechanical calculations where the predicted high-capacitance (and energy) values exhibit characteristics of supercapacitors. These model allows the fabrication of series/parallel mixed combinations of heterostructures consisting of sequential and multilayered semiconductors. I will demonstrate how these core ideas can be extended to design novel inorganic/inorganic, metal/organic and organic/organic hybrid materials for device engineering. In the second part of the talk, I will show how rational material design can used to help mitigating CO2 emissions in power and cement industries. Based on ab-initio calculations and force-field molecular dynamics simulations, I will show that ultra-thin Ca(OH)2 (portlandene) is an environmentally stable material which can be used for capturing CO2 from current combustion plants. Similarly, I will present our joint experimental and modeling results on novel green cement phases (alkali activated calcium-hydrate-silicate), which can be used to reduce the CO2 emissions as much as 80% in cement production and construction industries.

Printable Version


Jan 22 2020


3:00 pm - 4:00 pm


Olin 101
Olin Physical Laboratory, Wake Forest University, Winston-Salem, NC 27109


Daniel Kim-Shapiro